Compound Detail
CHEMBL335886
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COC(=O)[N+]12CCC(CC1)C(C(=O)NC[C@@]1(O)C[C@H]3CC[C@]1(CS(=O)(=O)N1CCC4(C=Cc5ccccc54)CC1)C3(C)C)C2
Basic Information
| ChEMBL ID | CHEMBL335886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFZIIEHECQVPQB-CXNPKWBMSA-O |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
626.8
MW (Da)
3.67
ALogP
6
HBA
2
HBD
113.0
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL3996 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | IC50 | = | 27.0 | nM | 7.57 | Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in ... | 8258821 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8258821 | 10.1021/jm00077a002 | Oxytocin receptor | 1 |
| 8258821 | 10.1021/jm00077a002 | Vasopressin V1 receptor | 1 |
| 8258821 | 10.1021/jm00077a002 | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine